logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ALFAAESAR-ZINC04807226

 MMsINC code: MMs00025101
Type: Tautomer
Formula: C21H36O2
SMILES:   O=C(\C=C(\O)/C1(CCC(C)C1(C)C)C)C1(CCC(C)C1(C)C)C
InChI:   InChI=1/C21H36O2/c1-14-9-11-20(7,18(14,3)4)16(22)13-17(23)21(8)12-10-15(2)19(21,5)6/h13-15,22H,9-12H2,1-8H3/b16-13+/t14-,15+,20-,21+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=282.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.517 g/mol  logS: -6.27525  SlogP: 5.9222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213723  Sterimol/B1: 1.97585  Sterimol/B2: 3.77859  Sterimol/B3: 4.87509
  Sterimol/B4: 6.82487  Sterimol/L: 13.7198 
 
 Surface and Volume Properties
  Accessible surface: 519.138  Positive charged surface: 365.98  Negative charged surface: 153.158  Volume: 342.125
  Hydrophobic surface: 390.006  Hydrophilic surface: 129.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00025097
ALFAAESAR-ZINC04807226